3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate

C17H15FN2O2 — CID 126476166

IUPAC3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate
SMILESO=C(OCCCc1nc2ccccc2[nH]1)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O2/c18-13-9-7-12(8-10-13)17(21)22-11-3-6-16-19-14-4-1-2-5-15(14)20-16/h1-2,4-5,7-10H,3,6,11H2,(H,19,20)
InChIKeyGWGNPWOZRODTSM-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.49
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate

3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate (PubChem CID 126476166) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate
PubChem CID126476166
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate
SMILESO=C(OCCCc1nc2ccccc2[nH]1)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O2/c18-13-9-7-12(8-10-13)17(21)22-11-3-6-16-19-14-4-1-2-5-15(14)20-16/h1-2,4-5,7-10H,3,6,11H2,(H,19,20)
InChIKeyGWGNPWOZRODTSM-UHFFFAOYSA-N
XLogP3.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate
CID 139070067
3-(1H-benzimidazol-2-yl)propyl-trihydroxysilane
CID 70659054
O-[2-(1H-benzimidazol-2-yl)ethyl]hydroxylamine
CID 142734516
methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide
CID 48592900
ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate
CID 19889647
ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate
CID 21008849
N-[3-(1H-benzimidazol-2-yl)propyl]-4-methylbenzamide
CID 134032779
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 30209739
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
2-(10-phenyldecyl)-1H-benzimidazole
CID 53277780

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate?
The IUPAC name of 3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate (CID 126476166) is 3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate is O=C(OCCCc1nc2ccccc2[nH]1)c1ccc(F)cc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate?
The InChIKey is GWGNPWOZRODTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c18-13-9-7-12(8-10-13)17(21)22-11-3-6-16-19-14-4-1-2-5-15(14)20-16/h1-2,4-5,7-10H,3,6,11H2,(H,19,20).
What are the key properties of 3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate?
3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate has a molecular weight of 298.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)propyl 4-fluorobenzoate is sourced from PubChem (CID 126476166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).